HoThFe14C
Alexandria ALEXAlex-ID: agm024063920 · Space group: P4_2/mnm (#136)
Basic Information
Formula
HoThFe14C
Alex-ID
agm024063920
Elements
4
Sites
68
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
902.36
ų
Cell a
8.7472
Å
Cell b
8.7472
Å
Cell c
11.7936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
HoThFe14C
Ho
4.00 · 5.9%
Th
4.00 · 5.9%
Fe
56.00 · 82.4%
C
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0012
eV/atom
Formation energy
-0.0714
eV/atom
Corrected total energy
-563.6633
eV
Raw total energy
-563.6633
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
55.6324
Total magnetisation
118.7660
μB
Additional Information
Prototype ID
ABCD14_0_spg136
Decomposition
Ho2Fe14C ThFe5 Ho(FeC)2 Fe
Computed at
2024-09-13 11:36:06.361431
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024063920).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm024063920
data_agm024063920
_cell_length_a 8.74716
_cell_length_b 8.74716
_cell_length_c 11.79361
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 902.36218
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ho1 Ho 0.73624 0.26376 0.50000 1.00000
Ho2 Ho 0.26376 0.73624 0.50000 1.00000
Ho3 Ho 0.76376 0.76376 0.00000 1.00000
Ho4 Ho 0.23624 0.23624 0.00000 1.00000
Th1 Th 0.14429 0.14429 0.50000 1.00000
Th2 Th 0.85571 0.85571 0.50000 1.00000
Th3 Th 0.35571 0.64429 0.00000 1.00000
Th4 Th 0.64429 0.35571 0.00000 1.00000
Fe1 Fe 0.00000 0.00000 0.10739 1.00000
Fe2 Fe 0.50000 0.50000 0.60739 1.00000
Fe3 Fe 0.00000 0.00000 0.89261 1.00000
Fe4 Fe 0.50000 0.50000 0.39261 1.00000
Fe5 Fe 0.64146 0.03697 0.32425 1.00000
Fe6 Fe 0.35854 0.96303 0.32425 1.00000
Fe7 Fe 0.85854 0.53697 0.82425 1.00000
Fe8 Fe 0.14146 0.46303 0.82425 1.00000
Fe9 Fe 0.35854 0.96303 0.67575 1.00000
Fe10 Fe 0.64146 0.03697 0.67575 1.00000
Fe11 Fe 0.14146 0.46303 0.17575 1.00000
Fe12 Fe 0.85854 0.53697 0.17575 1.00000
Fe13 Fe 0.03697 0.64146 0.32425 1.00000
Fe14 Fe 0.96303 0.35854 0.32425 1.00000
Fe15 Fe 0.53697 0.85854 0.82425 1.00000
Fe16 Fe 0.46303 0.14146 0.82425 1.00000
Fe17 Fe 0.96303 0.35854 0.67575 1.00000
Fe18 Fe 0.03697 0.64146 0.67575 1.00000
Fe19 Fe 0.46303 0.14146 0.17575 1.00000
Fe20 Fe 0.53697 0.85854 0.17575 1.00000
Fe21 Fe 0.43613 0.22561 0.37883 1.00000
Fe22 Fe 0.56387 0.77439 0.37883 1.00000
Fe23 Fe 0.06387 0.72561 0.87883 1.00000
Fe24 Fe 0.93613 0.27439 0.87883 1.00000
Fe25 Fe 0.56387 0.77439 0.62117 1.00000
Fe26 Fe 0.43613 0.22561 0.62117 1.00000
Fe27 Fe 0.93613 0.27439 0.12117 1.00000
Fe28 Fe 0.06387 0.72561 0.12117 1.00000
Fe29 Fe 0.22561 0.43613 0.37883 1.00000
Fe30 Fe 0.77439 0.56387 0.37883 1.00000
Fe31 Fe 0.72561 0.06387 0.87883 1.00000
Fe32 Fe 0.27439 0.93613 0.87883 1.00000
Fe33 Fe 0.77439 0.56387 0.62117 1.00000
Fe34 Fe 0.22561 0.43613 0.62117 1.00000
Fe35 Fe 0.27439 0.93613 0.12117 1.00000
Fe36 Fe 0.72561 0.06387 0.12117 1.00000
Fe37 Fe 0.68284 0.31716 0.25669 1.00000
Fe38 Fe 0.31716 0.68284 0.25669 1.00000
Fe39 Fe 0.81716 0.81716 0.75669 1.00000
Fe40 Fe 0.18284 0.18284 0.75669 1.00000
Fe41 Fe 0.31716 0.68284 0.74331 1.00000
Fe42 Fe 0.68284 0.31716 0.74331 1.00000
Fe43 Fe 0.18284 0.18284 0.24331 1.00000
Fe44 Fe 0.81716 0.81716 0.24331 1.00000
Fe45 Fe 0.90184 0.09816 0.29513 1.00000
Fe46 Fe 0.09816 0.90184 0.29513 1.00000
Fe47 Fe 0.59816 0.59816 0.79513 1.00000
Fe48 Fe 0.40184 0.40184 0.79513 1.00000
Fe49 Fe 0.09816 0.90184 0.70487 1.00000
Fe50 Fe 0.90184 0.09816 0.70487 1.00000
Fe51 Fe 0.40184 0.40184 0.20487 1.00000
Fe52 Fe 0.59816 0.59816 0.20487 1.00000
Fe53 Fe 0.50000 0.00000 0.50000 1.00000
Fe54 Fe 0.00000 0.50000 0.00000 1.00000
Fe55 Fe 0.00000 0.50000 0.50000 1.00000
Fe56 Fe 0.50000 0.00000 0.00000 1.00000
C1 C 0.37548 0.37548 0.50000 1.00000
C2 C 0.62452 0.62452 0.50000 1.00000
C3 C 0.12452 0.87548 0.00000 1.00000
C4 C 0.87548 0.12452 0.00000 1.00000
